N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide

C16H18BrN5O4S — CID 30892749

IUPACN'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1cc(Br)c[nH]1
InChIInChI=1S/C16H18BrN5O4S/c17-12-8-14(19-9-12)16(24)21-20-15(23)11-3-6-22(7-4-11)27(25,26)13-2-1-5-18-10-13/h1-2,5,8-11,19H,3-4,6-7H2,(H,20,23)(H,21,24)
InChIKeyRGCNPCMKBGBUIC-UHFFFAOYSA-N
MW456.32 g/mol
LogP1.03
Rot. Bonds4

About N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide

N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide (PubChem CID 30892749) has the molecular formula C16H18BrN5O4S and a molecular weight of 456.32 g/mol. Its IUPAC name is N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
PubChem CID30892749
Molecular FormulaC16H18BrN5O4S
Molecular Weight456.32 g/mol
Exact Mass455.03
IUPAC NameN'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
SMILESO=C(NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1cc(Br)c[nH]1
InChIInChI=1S/C16H18BrN5O4S/c17-12-8-14(19-9-12)16(24)21-20-15(23)11-3-6-22(7-4-11)27(25,26)13-2-1-5-18-10-13/h1-2,5,8-11,19H,3-4,6-7H2,(H,20,23)(H,21,24)
InChIKeyRGCNPCMKBGBUIC-UHFFFAOYSA-N
XLogP1.03
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-fluorobenzoyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
CID 30885794
N,N-dimethyl-3-[[(1-pyridin-3-ylsulfonylpiperidine-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46407269
N-(4-bromo-2-fluorophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 20851605
N-cycloheptyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 4137817
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
1-pyridin-3-ylsulfonyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 20851608
N-(4-piperidin-1-ylsulfonylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603379
N-(3,4-difluorophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 40637703
N-(3-nitrophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39887346
N-[3-(1H-pyrazol-5-yl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46412516
N-pentan-2-yl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46407164
N-(1-pyridin-3-ylethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43066226

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
The IUPAC name of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide (CID 30892749) is N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide.
What is the SMILES notation for N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
The canonical SMILES for N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide is O=C(NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)c1cc(Br)c[nH]1.
What is the InChIKey of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
The InChIKey is RGCNPCMKBGBUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O4S/c17-12-8-14(19-9-12)16(24)21-20-15(23)11-3-6-22(7-4-11)27(25,26)13-2-1-5-18-10-13/h1-2,5,8-11,19H,3-4,6-7H2,(H,20,23)(H,21,24).
What are the key properties of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide?
N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide has a molecular weight of 456.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide is sourced from PubChem (CID 30892749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).